Ali A Khairbek

11PUBLICATIONS
6CO-AUTHORS
Theoretical quantum chemistryComputational chemistryMain group metal chemistryRadiation and matterMetal organic frameworks
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (11)

|Oct 20, 2026
Representation, Transferability, and Trustworthy Uncertainty in Machine-Learning Prediction of the HOMO-LUMO Gap of Transition-Metal Complexes.

|Sep 17, 2026
Physics-informed conformal prediction of aromatic C-H site selectivity: guaranteed coverage prediction sets for electrophilic aromatic substitution.

|Jul 17, 2026
Electron Affinity of Actinide (IV) Carboxylate Complexes From MN12-L Density-Functional Calculations and Explainable Machine Learning.

|Jul 01, 2026
Ligand-dependent electronic structure, bonding, and optical properties of M(L)(CO)2 complexes (L = acac, Cp, Cp; M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt): a systematic DFT/TD-DFT study.

|May 29, 2026
Interpretable machine-learning prediction of DFT energies per atom and identification of magic numbers in coinage-metal nanoclusters (N ≤ 55) from the open quantum cluster database.

|Apr 20, 2026
Mechanistic and electronic structure insights into formate formation in uranium and related actinide complexes.

Pageof 2

Frequent Collaborators

10 joint publications

Renjith Thomas

2 joint publications

Mohammad Abd-Al Hakim Badawi

2 joint publications

Ralph Puchta

2 joint publications

Samy F Mahmoud

Ali A Khairbek - Author Profile | JoVE Visualize